2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid

C33H51NO4S — CID 21297818

IUPAC2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(SCCOc1cc(C(=O)NCCCCCC)cc2ccccc12)C(=O)O
InChIInChI=1S/C33H51NO4S/c1-3-5-7-9-10-11-12-13-14-15-21-31(33(36)37)39-24-23-38-30-26-28(25-27-19-16-17-20-29(27)30)32(35)34-22-18-8-6-4-2/h16-17,19-20,25-26,31H,3-15,18,21-24H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyHBYSMVUQOCGVGT-UHFFFAOYSA-N
MW557.84 g/mol
LogP9.03
Rot. Bonds23

About 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid

2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid (PubChem CID 21297818) has the molecular formula C33H51NO4S and a molecular weight of 557.84 g/mol. Its IUPAC name is 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid.

Molecular Properties

Compound Name2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid
PubChem CID21297818
Molecular FormulaC33H51NO4S
Molecular Weight557.84 g/mol
Exact Mass557.35
IUPAC Name2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(SCCOc1cc(C(=O)NCCCCCC)cc2ccccc12)C(=O)O
InChIInChI=1S/C33H51NO4S/c1-3-5-7-9-10-11-12-13-14-15-21-31(33(36)37)39-24-23-38-30-26-28(25-27-19-16-17-20-29(27)30)32(35)34-22-18-8-6-4-2/h16-17,19-20,25-26,31H,3-15,18,21-24H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyHBYSMVUQOCGVGT-UHFFFAOYSA-N
XLogP9.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.84
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
CID 170850231
4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide
CID 20565542
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
N-pentylnaphthalene-2-carboxamide
CID 91722098
N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide
CID 122366564
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid?
The IUPAC name of 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid (CID 21297818) is 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid.
What is the SMILES notation for 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid?
The canonical SMILES for 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid is CCCCCCCCCCCCC(SCCOc1cc(C(=O)NCCCCCC)cc2ccccc12)C(=O)O.
What is the InChIKey of 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid?
The InChIKey is HBYSMVUQOCGVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO4S/c1-3-5-7-9-10-11-12-13-14-15-21-31(33(36)37)39-24-23-38-30-26-28(25-27-19-16-17-20-29(27)30)32(35)34-22-18-8-6-4-2/h16-17,19-20,25-26,31H,3-15,18,21-24H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid?
2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid has a molecular weight of 557.84 g/mol, XLogP of 9.03, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid is sourced from PubChem (CID 21297818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).